(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate

C76H101N16O22S4- — CID 157084618

About (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate

(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate (PubChem CID 157084618) has the molecular formula C76H101N16O22S4- and a molecular weight of 1719.00 g/mol. Its IUPAC name is (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate
• PubChem CID: 157084618
• Molecular Formula: C76H101N16O22S4-
• Molecular Weight: 1719.00 g/mol
• Exact Mass: 1717.62
• IUPAC Name: (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate
• SMILES: CC1(C)SCN[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCCCNC(=O)CCOCCOCC(=O)Nn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.O.O.O=S([O-])c1cccnc1.Sc1cccnc1
• InChI: InChI=1S/C66H88N14O18S2.C5H5NO2S.C5H5NS.2H2O/c1-65(2)55(72-41-99-65)59(85)74-47(61(87)88)37-43-11-15-45(16-12-43)78-57-49(9-5-21-70-57)77(63(78)91)39-53(83)69-25-30-97-34-33-95-28-19-51(81)67-23-7-26-93-31-32-94-27-8-24-68-52(82)20-29-96-35-36-98-40-54(84)76-80-50-10-6-22-71-58(50)79(64(80)92)46-17-13-44(14-18-46)38-48(62(89)90)75-60(86)56-66(3,4)100-42-73-56;7-9(8)5-2-1-3-6-4-5;7-5-2-1-3-6-4-5;;/h5-6,9-18,21-22,47-48,55-56,72-73H,7-8,19-20,23-42H2,1-4H3,(H,67,81)(H,68,82)(H,69,83)(H,74,85)(H,75,86)(H,76,84)(H,87,88)(H,89,90);1-4H,(H,7,8);1-4,7H;2*1H2/p-1/t47-,48-,55+,56+;;;;/m0..../s1
• InChIKey: XNGRUPJBYUDNGJ-GNJMMYLRSA-M
• XLogP: 0.61
• TPSA: 537.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 44
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1719.00
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate?

The IUPAC name of (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate (CID 157084618) is (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate.

What is the SMILES notation for (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate?

The canonical SMILES for (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate is CC1(C)SCN[C@@H]1C(=O)N[C@@H](Cc1ccc(-n2c(=O)n(CC(=O)NCCOCCOCCC(=O)NCCCOCCOCCCNC(=O)CCOCCOCC(=O)Nn3c(=O)n(-c4ccc(C[C@H](NC(=O)[C@H]5NCSC5(C)C)C(=O)O)cc4)c4ncccc43)c3cccnc32)cc1)C(=O)O.O.O.O=S([O-])c1cccnc1.Sc1cccnc1.

What is the InChIKey of (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate?

The InChIKey is XNGRUPJBYUDNGJ-GNJMMYLRSA-M. The full InChI is InChI=1S/C66H88N14O18S2.C5H5NO2S.C5H5NS.2H2O/c1-65(2)55(72-41-99-65)59(85)74-47(61(87)88)37-43-11-15-45(16-12-43)78-57-49(9-5-21-70-57)77(63(78)91)39-53(83)69-25-30-97-34-33-95-28-19-51(81)67-23-7-26-93-31-32-94-27-8-24-68-52(82)20-29-96-35-36-98-40-54(84)76-80-50-10-6-22-71-58(50)79(64(80)92)46-17-13-44(14-18-46)38-48(62(89)90)75-60(86)56-66(3,4)100-42-73-56;7-9(8)5-2-1-3-6-4-5;7-5-2-1-3-6-4-5;;/h5-6,9-18,21-22,47-48,55-56,72-73H,7-8,19-20,23-42H2,1-4H3,(H,67,81)(H,68,82)(H,69,83)(H,74,85)(H,75,86)(H,76,84)(H,87,88)(H,89,90);1-4H,(H,7,8);1-4,7H;2*1H2/p-1/t47-,48-,55+,56+;;;;/m0..../s1.

What are the key properties of (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate?

(2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate has a molecular weight of 1719.00 g/mol, XLogP of 0.61, 44 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-[2-[2-[2-[3-[3-[2-[3-[3-[2-[2-[[3-[4-[(2S)-2-carboxy-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]phenyl]-2-oxoimidazo[4,5-b]pyridin-1-yl]amino]-2-oxoethoxy]ethoxy]propanoylamino]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxoimidazo[4,5-b]pyridin-3-yl]phenyl]-2-[[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;pyridine-3-sulfinate;pyridine-3-thiol;dihydrate is sourced from PubChem (CID 157084618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).